Journal of Chemical Sciences

, Volume 129, Issue 10, pp 1539–1547 | Cite as

Synthesis, characterization, Hirshfeld surface and theoretical properties of \((\hbox {C}_{7}\hbox {H}_{10}\hbox {N})_{4} [\hbox {H}_{2}\hbox {P}_{2}\hbox {Mo}_{5}\hbox {O}_{23}]\cdot \hbox {H}_{2}\hbox {O}\)

  • Ali Harchani
  • Monika Kučeráková
  • Michal Dušek
  • Amor Haddad
Regular Article


The reaction of molybdic acid, phosphoric acid and copper(II) sulfate pentahydrate with m-toluidine in aqueous solution at room temperature furnished a new diphosphopentamolybdate (\(\hbox {C}_{7}\hbox {H}_{10}\hbox {N})_{4}[\hbox {H}_{2}\hbox {P}_{2}\hbox {Mo}_{5}\hbox {O}_{23}]\cdot \hbox {H}_{2}\hbox {O}\) (1). A single-crystal X-ray diffraction study showed that the compound crystallizes in the triclinic crystal system with space group \(P-1\) and unit cell constants, \(a~=~12.833\) (3) Å, \(b~=~13.9855\) (4) Å, \(c=14.9446\) (4) Å, \(\alpha =64.607\) (3)\({^{\circ }}\), \(\beta ~=~70.578\) (2)\({^{\circ }}\), \(\gamma \) = 65.713 (3)\({^{\circ }}\). The sample was also analyzed by energy dispersive spectroscopy (EDS), infrared spectroscopy (IR) and UV-visible spectroscopy. Using the refined atomic structure, Hirshfeld surface analysis and Semi-empirical calculations were performed to study the intermolecular interactions and calculate theoretical properties of 1.

Graphical Abstract

SYNOPSIS The title compound (\(\hbox {C}_{7}\hbox {H}_{10}\hbox {N})_{4}[\hbox {H}_{2}\hbox {P}_{2}\hbox {Mo}_{5}\hbox {O}_{23}]\cdot \hbox {H}_{2}\hbox {O}\) was synthesized and characterized by IR and UV spectroscopy, and its structure was solved by single crystal X-ray diffraction. The presence of the Mo, P, O, C and N atoms was confirmed by EDS analysis. The Hirshfeld surface analysis was performed to elucidate non-bonding interactions and theoretical properties were calculated.


Diphosphopentamolybdate synthesis crystal structure physicochemical properties theoretical study 



This work was supported by the Ministry of Higher Education and Scientific Research of Tunisia. The crystallographic part was supported by the project 15-12653S of the Czech Science Foundation using instruments of the ASTRA lab established within the Operation program Prague Competitiveness - Project CZ.2.16/3.1.00/24510.

Supplementary material

12039_2017_1361_MOESM1_ESM.docx (19 kb)
Supplementary material 1 (docx 19 KB)


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Copyright information

© Indian Academy of Sciences 2017

Authors and Affiliations

  • Ali Harchani
    • 1
  • Monika Kučeráková
    • 2
  • Michal Dušek
    • 2
  • Amor Haddad
    • 1
  1. 1.Laboratoire de Matériaux, Cristallochimie et de ThermodynamiqueAppliquée. Université Tunis El Manar, Faculté de Sciences de Tunis. Université de Monastir, Faculté des Sciences MonastirMonastirTunisia
  2. 2.Institute of Physics ASCRPraha 8Czech Republic

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